Chemical Properties of Sebacic acid, 1-(4-fluorophenyl)ethyl isobutyl ester

InChI

InChI=1S/C22H33FO4/c1-17(2)16-26-21(24)10-8-6-4-5-7-9-11-22(25)27-18(3)19-12-14-20(23)15-13-19/h12-15,17-18H,4-11,16H2,1-3H3

InChI Key

MKWANQVAAFJOCA-UHFFFAOYSA-N

Formula

C22H33FO4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OC(C)c1ccc(F)cc1

Molecular Weight¹

380.49

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9728		Relay (1.0) Calculated Property
ΔfG°	-430.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1106.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.00	kJ/mol	Joback Calculated Property
ΔvapH°	106.06	kJ/mol	Relay (1.0) Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-5.61		Relay (1.0) Calculated Property
logPoct/wat	5.750		Crippen Calculated Property
McVol	313.730	ml/mol	McGowan Calculated Property
Pc	1148.32	kPa	Joback Calculated Property
Inp	[2517.00; 2517.00]
Inp	2517.00		NIST
Inp	2517.00		NIST
Tboil	627.39	K	Relay (1.0) Calculated Property
Tc	826.20	K	Relay (1.0) Calculated Property
Tfus	303.15	K	Relay (1.0) Calculated Property
Vc	1.173	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1005.44; 1085.48]	J/mol×K	[885.39; 1088.02]
Cp,gas	1005.44	J/mol×K	885.39	Joback Calculated Property
Cp,gas	1021.80	J/mol×K	919.16	Joback Calculated Property
Cp,gas	1036.91	J/mol×K	952.93	Joback Calculated Property
Cp,gas	1050.81	J/mol×K	986.71	Joback Calculated Property
Cp,gas	1063.51	J/mol×K	1020.48	Joback Calculated Property
Cp,gas	1075.06	J/mol×K	1054.25	Joback Calculated Property
Cp,gas	1085.48	J/mol×K	1088.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 1-(4-fluorophenyl)ethyl isobutyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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